Alternatives and similar repositories for data

Users that are interested in data are comparing it to the libraries listed below

• kevinshen56714 / emc-pypi
  Python interface for Enhanced Monte Carlo (EMC)
  ☆19Updated 2 months ago
• paduagroup / tutorial-lmp
  Running a molecular simulation with the polarizable force field in LAMMPS
  ☆19Updated 2 years ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆22Updated last month
• WilmerLab / mofun
  ☆22Updated 2 years ago
• cmelab / GIXStapose
  An interactive structure viewer alongside its simulated diffraction pattern
  ☆18Updated 2 months ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆21Updated 3 weeks ago
• simongravelle / DOS-VACF-LAMMPS
  Python script for calculating vibrational density of states (DOS) from LAMMPS dump file
  ☆16Updated 9 months ago
• Iourarum / GOPY
  ☆27Updated 2 years ago
• mosdef-hub / mbuild_tutorials
  A set of tutorials to introduce new users to mBuild
  ☆11Updated 3 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• velocirobbie / make-graphitics
  ☆43Updated 4 years ago
• lcmd-epfl / cell2mol
  ☆26Updated this week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆51Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• zincware / rdkit2ase
  Create atomistic structures with ASE, rdkit and packmol
  ☆12Updated this week
• dspoel / IR-Spectra
  Code and examples to compute IR spectra from normal mode analysis
  ☆13Updated 2 years ago
• icomse / mcmd_summer_2022
  Repository for material from the 2020 MC/MD Summer Workshop
  ☆13Updated 10 months ago
• GOMC-WSU / MoSDeF-GOMC
  MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC
  ☆16Updated 2 months ago
• i-pi / pimd-mooc
  Interactive tutorials for the PIMD Massive Open Online Course
  ☆23Updated last year
• i-pi / tutorials-schools
  ☆16Updated 3 years ago
• JE1314 / LAMMPS_builder
  Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab
  ☆11Updated last month
• icomse / DFT_summer_2022
  Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop
  ☆13Updated last year
• drinwater / Nudged-Elastic-Band-Tutorial
  A simple walkthrough and template for NEB runs on VASP.
  ☆16Updated 3 years ago
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• simongravelle / GOMC-inputs
  Input script for Monte Carlo (GCMC) simulations
  ☆18Updated 8 months ago
• simongravelle / atb2lammps
  Convert files from the ATB repository to LAMMPS format
  ☆20Updated 7 months ago
• Chenghao-Wu / SMolSAT
  SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit
  ☆13Updated 5 months ago
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated 10 months ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆18Updated 2 weeks ago
• hello-arun / tutorials
  Tutorials of codes such as VASP, Quantum Espresso and Lammps
  ☆13Updated last month